GENERAL INFO

Title: 000125366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 F 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.480253858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0622 0.1292 0.0001 3.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5703 -98.2753 -127.5389 2.1695 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -867.480254442 Eh
Zero-point correction 0.241183 Eh
Thermal correction to Energy 0.255355 Eh
Thermal correction to Enthalpy 0.256299 Eh
Thermal correction to Gibbs Free Energy 0.200367 Eh
Sum of electronic and zero-point Energies -867.239071 Eh
Sum of electronic and thermal Energies -867.224900 Eh
Sum of electronic and thermal Enthalpies -867.223956 Eh
Sum of electronic and thermal Free Energies -867.279887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0630 -0.1095 0.0001 3.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1191 -98.2454 -127.5388 1.9825 0.0002 -0.0007

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